2-ethyl-2-pentylazepane

C13H27N — CID 79116798

IUPAC2-ethyl-2-pentylazepane
SMILESCCCCCC1(CC)CCCCCN1
InChIInChI=1S/C13H27N/c1-3-5-7-10-13(4-2)11-8-6-9-12-14-13/h14H,3-12H2,1-2H3
InChIKeyOEYUYIYXDXGUFB-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.88
Rot. Bonds5

About 2-ethyl-2-pentylazepane

2-ethyl-2-pentylazepane (PubChem CID 79116798) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 2-ethyl-2-pentylazepane.

Molecular Properties

Compound Name2-ethyl-2-pentylazepane
PubChem CID79116798
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name2-ethyl-2-pentylazepane
SMILESCCCCCC1(CC)CCCCCN1
InChIInChI=1S/C13H27N/c1-3-5-7-10-13(4-2)11-8-6-9-12-14-13/h14H,3-12H2,1-2H3
InChIKeyOEYUYIYXDXGUFB-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-2-pentylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-pentylazepane?
The IUPAC name of 2-ethyl-2-pentylazepane (CID 79116798) is 2-ethyl-2-pentylazepane.
What is the SMILES notation for 2-ethyl-2-pentylazepane?
The canonical SMILES for 2-ethyl-2-pentylazepane is CCCCCC1(CC)CCCCCN1.
What is the InChIKey of 2-ethyl-2-pentylazepane?
The InChIKey is OEYUYIYXDXGUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-3-5-7-10-13(4-2)11-8-6-9-12-14-13/h14H,3-12H2,1-2H3.
What are the key properties of 2-ethyl-2-pentylazepane?
2-ethyl-2-pentylazepane has a molecular weight of 197.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-pentylazepane is sourced from PubChem (CID 79116798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).